5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene

C24H38O2S — CID 20501207

IUPAC5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene
SMILESCCCCC1(C)C=CC(C)=CC1S(=O)(=O)C1C=C(C)C=CC1(C)CCCC
InChIInChI=1S/C24H38O2S/c1-7-9-13-23(5)15-11-19(3)17-21(23)27(25,26)22-18-20(4)12-16-24(22,6)14-10-8-2/h11-12,15-18,21-22H,7-10,13-14H2,1-6H3
InChIKeyVEQDSBPSOCLJAF-UHFFFAOYSA-N
MW390.63 g/mol
LogP6.56
Rot. Bonds8

About 5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene

5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene (PubChem CID 20501207) has the molecular formula C24H38O2S and a molecular weight of 390.63 g/mol. Its IUPAC name is 5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene
PubChem CID20501207
Molecular FormulaC24H38O2S
Molecular Weight390.63 g/mol
Exact Mass390.26
IUPAC Name5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene
SMILESCCCCC1(C)C=CC(C)=CC1S(=O)(=O)C1C=C(C)C=CC1(C)CCCC
InChIInChI=1S/C24H38O2S/c1-7-9-13-23(5)15-11-19(3)17-21(23)27(25,26)22-18-20(4)12-16-24(22,6)14-10-8-2/h11-12,15-18,21-22H,7-10,13-14H2,1-6H3
InChIKeyVEQDSBPSOCLJAF-UHFFFAOYSA-N
XLogP6.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.63
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene (CID 20501207) is 5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene is CCCCC1(C)C=CC(C)=CC1S(=O)(=O)C1C=C(C)C=CC1(C)CCCC.
What is the InChIKey of 5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene?
The InChIKey is VEQDSBPSOCLJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2S/c1-7-9-13-23(5)15-11-19(3)17-21(23)27(25,26)22-18-20(4)12-16-24(22,6)14-10-8-2/h11-12,15-18,21-22H,7-10,13-14H2,1-6H3.
What are the key properties of 5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene?
5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene has a molecular weight of 390.63 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 20501207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).